General Information of Drug (ID: DMCFJIP)

Drug Name
3,3-diethyl-1-phenylazetidine-2,4-dione
Synonyms
3,3-diethyl-1-phenylazetidine-2,4-dione; CHEMBL272413; 2,4-Azetidinedione, 3,3-diethyl-1-phenyl-; 15745-94-5; 3,3-Diethyl-1-phenylazetidin-2,4-dione; AC1L3FYP; DTXSID30166264; KDXSTYUPRNLDGW-UHFFFAOYSA-N; BDBM50235613; 1-Phenyl-3,3-diethylazetidine-2,4-dione
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 217.26
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H15NO2
IUPAC Name
3,3-diethyl-1-phenylazetidine-2,4-dione
Canonical SMILES
CCC1(C(=O)N(C1=O)C2=CC=CC=C2)CC
InChI
InChI=1S/C13H15NO2/c1-3-13(4-2)11(15)14(12(13)16)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKey
KDXSTYUPRNLDGW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
139973
CAS Number
15745-94-5
TTD ID
D0H8EO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 4-Oxo-beta-lactams (azetidine-2,4-diones) are potent and selective inhibitors of human leukocyte elastase. J Med Chem. 2010 Jan 14;53(1):241-53.